Related papers: Cs in high oxidation states and as a p-block eleme…
Electron-phonon coupling was believed to govern the carrier transport in halide perovskites and related phases. Here we demonstrate that electron-electron interaction plays a direct and prominent role in the low-temperature electrical…
High-entropy alloys (HEAs) composed of multiple principal elements have been shown to offer improved radiation resistance over their elemental or dilute-solution counterparts. Using NiCoFeCrMn HEA as a model, here we introduce carbon and…
We report a joint experimental and theoretical study of the structural, vibrational, and electronic properties of layered monoclinic arsenic sulfide (alpha-As2S3), aka mineral orpiment, under compression. X-ray diffraction and Raman…
A high-throughput screening based on first-principles calculations was performed to search for new ternary inorganic electrides. From the available materials database, we identified three new thermodynamically stable materials…
It is well known that pressure causes profound changes in the properties of atoms and chemical bonding, leading to the formation of many unusual materials. Here we systematically explore all stable calcium carbides at pressures from ambient…
At nuclear matter density, electrically neutral strongly interacting matter in weak equilibrium is made of neutrons, protons and electrons. At sufficiently high density, such matter is made of up, down and strange quarks in the color-flavor…
Understanding the molecular and electronic structure of electrolytes at interfaces requires an analysis of the interactions between the electrode surface, the ions, and the solvent environment on equal footing. Here, we tackle this…
Pressure induced interaction between core electrons, the core level crossing (CLC) transition has been observed in hcp Os at P~400 GPa [L. Dubrovinksy, et al., Nature 525, 226-229 (2015)]. In this work, we carry out a systematic study of…
Pressure as a clean and efficient tool can bring about unexpected extraordinary physical and chemical properties of matters. The recent discoveries of superconductivity at nearly room temperature in hydrides highlight the power of pressure…
Abundant evidence has shown the emergence of exotic chemical phenomena under pressure, including the formation of unexpected compounds and strange crystal structures. In many cases, there is no convincing explanation for these phenomena and…
CsCr$_3$Sb$_5$ is a newly identified strongly correlated kagome superconductor, characterized by non-Fermi-liquid behavior at elevated temperatures and intertwined charge- and spin-density-wave order below $T_{DW}\approx 54$K. Under…
Metallization and dissociation are key transformations in diatomic molecules at high densities particularly significant for modeling giant planets. Using X-ray absorption spectroscopy and atomistic modeling, we demonstrate that in halogens,…
We study the stability of Li-O compounds as a function of pressure, with Li ion battery applications and fundamental chemical interest in mind. Using the ab initio evolutionary algorithm, we predict stability of novel compounds LiO4, Li5O3…
The equation of state (EOS) of alloys at high pressures is generalized with the cluster expansion method. It is shown that this provides a more accurate description. The low temperature EOSs of Ni-Al alloys on FCC and BCC lattices are…
We have investigated the electronic structure and the Fermi surface of SnO using density functional theory (DFT) calculations within recently proposed exchange-correlation potential (PBE+mBJ) at ambient conditions and high pressures up to…
The solid inner core of the Earth is predominantly composed of iron alloyed with several percent Ni and some lighter elements, Si, S, O, H, and C being the prime candidates. There have been a growing number of papers investigating C and H…
Extreme pressures and temperatures are known to drastically affect the chemistry of iron oxides resulting in numerous compounds forming homologous series $n$FeO$\cdot m$Fe$_2$O$_3$ and the appearance of FeO$_2$. Here, based on the results…
Using evolutionary crystal structure prediction algorithm USPEX, we identify the compositions and crystal structures of stable compounds in the Fe-S system at pressures in the range 100-400 GPa. We find that at pressures of the Earth's…
We present a unifying theory for the observed complex structures of the sp-bonded elements under pressure based on nearly free electron picture (NFE). In the intermediate pressure regime the dominant contribution to crystal structure arises…
GICs doped with elements containing d and f orbitals have been studied rarely. We control the distribution and density of intercalated actinide metals (Th, U and Pu), and consider the effect of changing the distance of two adjacent carbon…